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MMsINC code: MMs00999981

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)c(OC)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-3-23-16-7-5-4-6-13(16)14(19(23)20(25)26)11-18(24)22-15-10-12(21)8-9-17(15)27-2/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5599 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -4.83445	SlogP: 4.46897	Reactive groups: 0

Topological Properties
Globularity: 0.105297	Sterimol/B1: 3.35684	Sterimol/B2: 4.23127	Sterimol/B3: 6.11578
Sterimol/B4: 7.26535	Sterimol/L: 16.2658

Surface and Volume Properties
Accessible surface: 633.513	Positive charged surface: 381.736	Negative charged surface: 248.506	Volume: 351.25
Hydrophobic surface: 502.661	Hydrophilic surface: 130.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00999982
CHEMDIV-ZINC06720669